REMARK Name = BDB005197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.391 0.668 -0.863 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.149 -0.788 -1.318 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.115 -1.784 -0.703 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.778 -2.469 -1.721 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.714 -3.451 -1.476 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.985 -3.745 -0.140 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.334 -3.063 0.903 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.139 -4.964 0.241 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.358 -2.009 -2.957 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -2.678 -2.340 -3.856 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.388 -2.071 0.625 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.403 -1.005 -2.837 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -0.884 -0.430 -3.779 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 0.322 -1.016 -0.911 0.00 0.00 +0.066 C ATOM 15 C LIG 1 0.977 0.361 -1.141 0.00 0.00 +0.149 C ATOM 16 N LIG 1 -0.131 1.351 -1.170 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 0.070 2.188 -0.630 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 1.009 -2.228 -1.519 0.00 0.00 -0.040 A ATOM 19 C LIG 1 1.617 -2.207 -2.784 0.00 0.00 +0.024 A ATOM 20 C LIG 1 2.213 -3.357 -3.306 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 2.943 -3.311 -4.864 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 2.217 -4.546 -2.582 0.00 0.00 +0.020 A ATOM 23 C LIG 1 1.615 -4.587 -1.327 0.00 0.00 +0.002 A ATOM 24 C LIG 1 1.016 -3.439 -0.802 0.00 0.00 +0.004 A ENDBRANCH 14 18 BRANCH 15 25 ATOM 25 C LIG 1 1.982 0.682 -0.017 0.00 0.00 +0.231 C ATOM 26 N LIG 1 1.415 1.132 1.161 0.00 0.00 -0.311 N ATOM 27 H LIG 1 0.414 1.264 1.183 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 3.187 0.500 -0.154 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 2.175 1.468 2.359 0.00 0.00 +0.073 C ATOM 30 C LIG 1 3.160 2.631 2.140 0.00 0.00 +0.025 C ATOM 31 C LIG 1 4.611 2.228 2.375 0.00 0.00 +0.033 C ATOM 32 C LIG 1 4.818 1.617 3.761 0.00 0.00 +0.115 C ATOM 33 C LIG 1 3.726 0.618 4.165 0.00 0.00 +0.033 C ATOM 34 C LIG 1 2.819 0.230 2.998 0.00 0.00 +0.025 C BRANCH 32 35 ATOM 35 O LIG 1 6.091 0.974 3.772 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 6.254 0.646 4.673 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 26 29 ENDBRANCH 15 25 BRANCH 1 37 ATOM 37 C LIG 1 -2.608 1.360 -1.512 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -2.182 3.725 -0.585 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.206 2.600 -0.785 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -3.789 2.201 0.583 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.358 3.143 -1.656 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 6